phenacyl 3-acetamido-4-methylbenzoate

C18H17NO4 — CID 2067824

IUPACphenacyl 3-acetamido-4-methylbenzoate
SMILESCC(=O)Nc1cc(C(=O)OCC(=O)c2ccccc2)ccc1C
InChIInChI=1S/C18H17NO4/c1-12-8-9-15(10-16(12)19-13(2)20)18(22)23-11-17(21)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,20)
InChIKeyQLCLFZDTSVCPOC-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.99
Rot. Bonds5

About phenacyl 3-acetamido-4-methylbenzoate

phenacyl 3-acetamido-4-methylbenzoate (PubChem CID 2067824) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is phenacyl 3-acetamido-4-methylbenzoate.

Molecular Properties

Compound Namephenacyl 3-acetamido-4-methylbenzoate
PubChem CID2067824
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namephenacyl 3-acetamido-4-methylbenzoate
SMILESCC(=O)Nc1cc(C(=O)OCC(=O)c2ccccc2)ccc1C
InChIInChI=1S/C18H17NO4/c1-12-8-9-15(10-16(12)19-13(2)20)18(22)23-11-17(21)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,20)
InChIKeyQLCLFZDTSVCPOC-UHFFFAOYSA-N
XLogP2.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenacyl 3-acetamido-4-methylbenzoate?
The IUPAC name of phenacyl 3-acetamido-4-methylbenzoate (CID 2067824) is phenacyl 3-acetamido-4-methylbenzoate.
What is the SMILES notation for phenacyl 3-acetamido-4-methylbenzoate?
The canonical SMILES for phenacyl 3-acetamido-4-methylbenzoate is CC(=O)Nc1cc(C(=O)OCC(=O)c2ccccc2)ccc1C.
What is the InChIKey of phenacyl 3-acetamido-4-methylbenzoate?
The InChIKey is QLCLFZDTSVCPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-12-8-9-15(10-16(12)19-13(2)20)18(22)23-11-17(21)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,20).
What are the key properties of phenacyl 3-acetamido-4-methylbenzoate?
phenacyl 3-acetamido-4-methylbenzoate has a molecular weight of 311.34 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 3-acetamido-4-methylbenzoate is sourced from PubChem (CID 2067824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).